2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C13H19N3S — CID 82270109

IUPAC2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCCc1cc(=S)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C13H19N3S/c1-5-6-9-7-12(17)16-11(14-9)8-10(15-16)13(2,3)4/h7-8,15H,5-6H2,1-4H3
InChIKeyQZLMXEICRAOJCG-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.64
Rot. Bonds2

About 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270109) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270109
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCCc1cc(=S)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C13H19N3S/c1-5-6-9-7-12(17)16-11(14-9)8-10(15-16)13(2,3)4/h7-8,15H,5-6H2,1-4H3
InChIKeyQZLMXEICRAOJCG-UHFFFAOYSA-N
XLogP3.64
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270109) is 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCCc1cc(=S)n2[nH]c(C(C)(C)C)cc2n1.
What is the InChIKey of 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is QZLMXEICRAOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-5-6-9-7-12(17)16-11(14-9)8-10(15-16)13(2,3)4/h7-8,15H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 249.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).